ChemSpider 2D Image | 1-{[1-(2,4-Dichlorophenyl)-1H-pyrrol-2-yl]methyl}-4-(2,3-dimethylphenyl)piperazine | C23H25Cl2N3

1-{[1-(2,4-Dichlorophenyl)-1H-pyrrol-2-yl]methyl}-4-(2,3-dimethylphenyl)piperazine

  • Molecular FormulaC23H25Cl2N3
  • Average mass414.371 Da
  • Monoisotopic mass413.142548 Da
  • ChemSpider ID3745830

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-{[1-(2,4-Dichlorophenyl)-1H-pyrrol-2-yl]methyl}-4-(2,3-dimethylphenyl)piperazine [ACD/IUPAC Name]
1-{[1-(2,4-Dichlorophényl)-1H-pyrrol-2-yl]méthyl}-4-(2,3-diméthylphényl)pipérazine [French] [ACD/IUPAC Name]
1-{[1-(2,4-Dichlorphenyl)-1H-pyrrol-2-yl]methyl}-4-(2,3-dimethylphenyl)piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[[1-(2,4-dichlorophenyl)-1H-pyrrol-2-yl]methyl]-4-(2,3-dimethylphenyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 551.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.4±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 119.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 1002.43
ACD/KOC (pH 5.5): 1952.75
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 19221.54
ACD/KOC (pH 7.4): 37443.72
Polar Surface Area: 11 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 337.9±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1448
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22457 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.439E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -12.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1158
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2109  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2061  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4979
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2080
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 18.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  1.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.6943 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.241 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.611E+006
      Log Koc:  6.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.028 (BCF = 1.067e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+011  hours   (6.049E+009 days)
    Half-Life from Model Lake : 1.584E+012  hours   (6.599E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.79e-007       0.808        1000       
   Water     1.05            4.32e+003    1000       
   Soil      58.8            8.64e+003    1000       
   Sediment  40.2            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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